element(s): ['Se'] AFLOW prototype label: A_cF24_227_ac Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.4799'] model name: SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Se', 'Se'] representative atom coordinates = [[0. 0. 0. ] [0.125 0.125 0.125]] spacegroup = 227 cell = [[11.4799, 0, 0], [0, 11.4799, 0], [0, 0, 11.4799]] ========================================= Step Time Energy fmax BFGS: 0 16:46:24 42.623197 10.6922 BFGS: 1 16:46:24 41.031989 10.5241 BFGS: 2 16:46:24 39.465890 10.3574 BFGS: 3 16:46:24 37.924697 10.1921 BFGS: 4 16:46:24 36.408200 10.0281 BFGS: 5 16:46:24 34.916182 9.8657 BFGS: 6 16:46:24 33.448416 9.7048 BFGS: 7 16:46:24 32.004664 9.5455 BFGS: 8 16:46:24 30.584678 9.3879 BFGS: 9 16:46:24 29.188202 9.2321 BFGS: 10 16:46:24 27.814971 9.0780 BFGS: 11 16:46:24 26.464717 8.9257 BFGS: 12 16:46:24 25.137172 8.7752 BFGS: 13 16:46:24 23.832062 8.6265 BFGS: 14 16:46:24 22.549119 8.4797 BFGS: 15 16:46:24 21.288075 8.3346 BFGS: 16 16:46:24 20.048664 8.1912 BFGS: 17 16:46:24 18.830627 8.0496 BFGS: 18 16:46:24 17.633706 7.9097 BFGS: 19 16:46:24 16.457645 7.7714 BFGS: 20 16:46:24 15.302196 7.6348 BFGS: 21 16:46:24 14.167110 7.4999 BFGS: 22 16:46:24 13.052144 7.3666 BFGS: 23 16:46:24 11.957059 7.2348 BFGS: 24 16:46:24 10.881617 7.1047 BFGS: 25 16:46:24 9.825584 6.9760 BFGS: 26 16:46:25 8.788732 6.8489 BFGS: 27 16:46:25 7.770831 6.7233 BFGS: 28 16:46:25 6.771659 6.5992 BFGS: 29 16:46:25 5.790994 6.4766 BFGS: 30 16:46:25 4.828618 6.3554 BFGS: 31 16:46:25 3.884316 6.2356 BFGS: 32 16:46:25 2.957876 6.1172 BFGS: 33 16:46:25 2.049089 6.0002 BFGS: 34 16:46:25 1.157748 5.8846 BFGS: 35 16:46:25 0.283649 5.7703 BFGS: 36 16:46:25 -0.573409 5.6574 BFGS: 37 16:46:25 -1.413625 5.5457 BFGS: 38 16:46:25 -2.237193 5.4354 BFGS: 39 16:46:25 -3.044309 5.3264 BFGS: 40 16:46:25 -3.835162 5.2186 BFGS: 41 16:46:25 -4.609942 5.1120 BFGS: 42 16:46:25 -5.368833 5.0067 BFGS: 43 16:46:25 -6.112020 4.9026 BFGS: 44 16:46:25 -6.839683 4.7997 BFGS: 45 16:46:25 -7.552003 4.6980 BFGS: 46 16:46:25 -8.249155 4.5975 BFGS: 47 16:46:25 -8.931315 4.4981 BFGS: 48 16:46:25 -9.598654 4.3999 BFGS: 49 16:46:25 -10.251342 4.3028 BFGS: 50 16:46:25 -10.889549 4.2068 BFGS: 51 16:46:25 -11.513441 4.1119 BFGS: 52 16:46:25 -12.123180 4.0181 BFGS: 53 16:46:25 -12.718930 3.9254 BFGS: 54 16:46:25 -13.300851 3.8337 BFGS: 55 16:46:25 -13.869100 3.7431 BFGS: 56 16:46:25 -14.423836 3.6535 BFGS: 57 16:46:25 -14.965211 3.5650 BFGS: 58 16:46:25 -15.493379 3.4774 BFGS: 59 16:46:25 -16.008492 3.3909 BFGS: 60 16:46:25 -16.510698 3.3053 BFGS: 61 16:46:25 -17.000144 3.2208 BFGS: 62 16:46:25 -17.476978 3.1372 BFGS: 63 16:46:26 -17.941344 3.0545 BFGS: 64 16:46:26 -18.393383 2.9728 BFGS: 65 16:46:26 -18.833238 2.8921 BFGS: 66 16:46:26 -19.261048 2.8122 BFGS: 67 16:46:26 -19.676951 2.7333 BFGS: 68 16:46:26 -20.081085 2.6553 BFGS: 69 16:46:26 -20.473583 2.5782 BFGS: 70 16:46:26 -20.854580 2.5019 BFGS: 71 16:46:26 -21.224209 2.4266 BFGS: 72 16:46:26 -21.582600 2.3521 BFGS: 73 16:46:26 -21.929883 2.2785 BFGS: 74 16:46:26 -22.266187 2.2057 BFGS: 75 16:46:26 -22.591639 2.1338 BFGS: 76 16:46:26 -22.906364 2.0627 BFGS: 77 16:46:26 -23.210487 1.9924 BFGS: 78 16:46:26 -23.504133 1.9230 BFGS: 79 16:46:26 -23.787422 1.8543 BFGS: 80 16:46:26 -24.060477 1.7865 BFGS: 81 16:46:26 -24.323417 1.7195 BFGS: 82 16:46:26 -24.576360 1.6532 BFGS: 83 16:46:26 -24.819426 1.5878 BFGS: 84 16:46:26 -25.052731 1.5231 BFGS: 85 16:46:26 -25.276390 1.4592 BFGS: 86 16:46:26 -25.490518 1.3960 BFGS: 87 16:46:26 -25.695230 1.3336 BFGS: 88 16:46:26 -25.890637 1.2719 BFGS: 89 16:46:26 -26.076851 1.2110 BFGS: 90 16:46:26 -26.253985 1.1509 BFGS: 91 16:46:26 -26.422147 1.0914 BFGS: 92 16:46:26 -26.581447 1.0327 BFGS: 93 16:46:26 -26.731993 0.9747 BFGS: 94 16:46:26 -26.873892 0.9174 BFGS: 95 16:46:26 -27.007252 0.8608 BFGS: 96 16:46:26 -27.132178 0.8050 BFGS: 97 16:46:26 -27.248776 0.7498 BFGS: 98 16:46:26 -27.357149 0.6953 BFGS: 99 16:46:26 -27.457402 0.6415 BFGS: 100 16:46:26 -27.549636 0.5884 BFGS: 101 16:46:27 -27.633956 0.5360 BFGS: 102 16:46:27 -27.710461 0.4842 BFGS: 103 16:46:27 -27.779254 0.4331 BFGS: 104 16:46:27 -27.840434 0.3827 BFGS: 105 16:46:27 -27.894101 0.3330 BFGS: 106 16:46:27 -27.940353 0.2839 BFGS: 107 16:46:27 -27.979291 0.2354 BFGS: 108 16:46:27 -28.011010 0.1876 BFGS: 109 16:46:27 -28.035610 0.1405 BFGS: 110 16:46:27 -28.053186 0.0940 BFGS: 111 16:46:27 -28.063835 0.0481 BFGS: 112 16:46:27 -28.067653 0.0029 BFGS: 113 16:46:27 -28.067667 0.0000 BFGS: 114 16:46:27 -28.067667 0.0000 Minimization converged after 114 steps. Maximum force component: 8.85409201666592e-31 eV/Angstrom Maximum stress component: 1.0248442072770873e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se'] basis = [[1.90346229e-33 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [1.25000000e-01 1.25000000e-01 1.25000000e-01] [8.75000000e-01 3.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 8.75000000e-01] [6.25000000e-01 8.75000000e-01 3.75000000e-01] [3.75000000e-01 8.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 3.75000000e-01] [6.25000000e-01 3.75000000e-01 8.75000000e-01] [1.25000000e-01 6.25000000e-01 6.25000000e-01] [8.75000000e-01 8.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 3.75000000e-01] [3.75000000e-01 3.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 8.75000000e-01] [6.25000000e-01 1.25000000e-01 6.25000000e-01] [1.25000000e-01 8.75000000e-01 8.75000000e-01] [1.25000000e-01 3.75000000e-01 3.75000000e-01] [6.25000000e-01 6.25000000e-01 1.25000000e-01]] cellpar = Cell([[14.160084444552181, 7.937648345355045e-32, 8.465019572237767e-33], [-2.239258236575503e-31, 14.160084444552181, -7.813587227645288e-18], [-5.843570927051193e-32, -7.813587227645288e-18, 14.160084444552181]]) forces = [[-2.76349484e-31 -1.30902387e-31 -5.81788387e-32] [ 1.59991806e-31 -8.02582486e-51 1.45447097e-32] [ 8.72682581e-32 -4.07251871e-31 3.19983613e-31] [ 1.74536516e-31 4.65430710e-31 -3.49073032e-31] [-1.84536004e-31 -4.23160147e-31 1.23630032e-31] [-1.78172694e-31 -1.27266210e-31 -1.17266722e-31] [-1.87263137e-31 1.45447097e-31 4.72703065e-32] [-2.94530371e-31 3.96343339e-31 -3.79526018e-31] [-3.81798629e-32 -1.53969388e-31 4.72703065e-32] [-1.99989758e-32 5.19973371e-31 -2.56350508e-31] [ 2.39987710e-31 -5.45426613e-31 3.27255968e-31] [-3.33619278e-31 2.49305414e-31 1.52549006e-32] [-3.78162452e-31 -1.23630032e-31 5.09064839e-32] [-2.90894194e-32 -1.45447097e-31 -5.81788387e-32] [ 2.03625935e-31 -8.72682581e-32 8.72682581e-32] [-1.45447097e-31 -1.96353581e-31 1.45447097e-32] [ 6.52693847e-31 8.85409202e-31 -5.27245726e-31] [-1.74536516e-31 2.90894194e-32 -1.74536516e-31] [-2.32715355e-31 -4.65430710e-31 2.61804774e-31] [ 2.90894194e-32 -4.07251871e-31 4.36341290e-31] [-1.97262625e-31 -1.59991806e-31 4.18160403e-32] [-2.39987710e-31 5.70879855e-31 -6.03605452e-31] [-3.55890865e-31 -5.59062278e-32 5.86219978e-31] [-8.72682581e-32 -8.72682581e-32 5.81788387e-32]] stress = [-1.02484421e-10 -1.02484421e-10 -1.02484421e-10 2.69385551e-27 -2.45894471e-34 -1.72450244e-50] energy per atom = -1.1694861044774154 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0